7-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-4-butyl-2H-chromen-2-one

• ChemBase ID: 203893
• Molecular Formular: C25H33NO5
• Molecular Mass: 427.53322
• Monoisotopic Mass: 427.23587316
• SMILES: N1(C(=O)C(Oc2cc3oc(=O)cc(c3cc2)CCCC)C)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)C
• InChI: InChI=1S/C25H33NO5/c1-3-4-7-18-14-23(27)31-22-15-20(9-10-21(18)22)30-17(2)24(28)26-13-12-25(29)11-6-5-8-19(25)16-26/h9-10,14-15,17,19,29H,3-8,11-13,16H2,1-2H3/t17?,19-,25-/m0/s1
• InChIKey: ZUZBFNNMSSNIBD-LNPMHHSESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-4-butyl-2H-chromen-2-one
• IUPAC Traditional name: 7-({1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-4-butylchromen-2-one

Database IDs

• PubChem SID: 164259803
• PubChem CID: 16400990

CALCULATED PROPERTIES

• Acid pKa: 14.469562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.527271
• LogD (pH = 7.4): 3.527271
• Log P: 3.527271
• Molar Refractivity: 118.3926 cm^3
• Polarizability: 46.216274 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds